GENERAL INFO

Title: 000176728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -813.926390032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5046 2.1692 -0.6095 2.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8961 -120.5185 -113.2500 10.9873 7.5629 -0.7471

JOB |

Energies

Energy Value Units
SCF Done: -813.926269188 Eh
Zero-point correction 0.412277 Eh
Thermal correction to Energy 0.434460 Eh
Thermal correction to Enthalpy 0.435404 Eh
Thermal correction to Gibbs Free Energy 0.356103 Eh
Sum of electronic and zero-point Energies -813.513992 Eh
Sum of electronic and thermal Energies -813.491809 Eh
Sum of electronic and thermal Enthalpies -813.490865 Eh
Sum of electronic and thermal Free Energies -813.570166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4807 2.2473 0.3169 2.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1526 -120.1846 -113.3387 -9.3726 8.9558 1.4079

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